6-chloro-6-fluoro-4H-isoquinoline

C9H7ClFN — CID 123529332

IUPAC6-chloro-6-fluoro-4H-isoquinoline
SMILESFC1(Cl)C=CC2=CN=CCC2=C1
InChIInChI=1S/C9H7ClFN/c10-9(11)3-1-8-6-12-4-2-7(8)5-9/h1,3-6H,2H2
InChIKeyWMHCSVFBULQPDW-UHFFFAOYSA-N
MW183.61 g/mol
LogP2.75
Rot. Bonds

About 6-chloro-6-fluoro-4H-isoquinoline

6-chloro-6-fluoro-4H-isoquinoline (PubChem CID 123529332) has the molecular formula C9H7ClFN and a molecular weight of 183.61 g/mol. Its IUPAC name is 6-chloro-6-fluoro-4H-isoquinoline.

Molecular Properties

Compound Name6-chloro-6-fluoro-4H-isoquinoline
PubChem CID123529332
Molecular FormulaC9H7ClFN
Molecular Weight183.61 g/mol
Exact Mass183.03
IUPAC Name6-chloro-6-fluoro-4H-isoquinoline
SMILESFC1(Cl)C=CC2=CN=CCC2=C1
InChIInChI=1S/C9H7ClFN/c10-9(11)3-1-8-6-12-4-2-7(8)5-9/h1,3-6H,2H2
InChIKeyWMHCSVFBULQPDW-UHFFFAOYSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4E,5E)-5-(2-chloroprop-2-enylidene)-3-ethenyl-4-ethylidene-2-fluoropyridine
CID 171555436
4,8-Dihydroisoquinoline
CID 57298362

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-fluoro-4H-isoquinoline?
The IUPAC name of 6-chloro-6-fluoro-4H-isoquinoline (CID 123529332) is 6-chloro-6-fluoro-4H-isoquinoline.
What is the SMILES notation for 6-chloro-6-fluoro-4H-isoquinoline?
The canonical SMILES for 6-chloro-6-fluoro-4H-isoquinoline is FC1(Cl)C=CC2=CN=CCC2=C1.
What is the InChIKey of 6-chloro-6-fluoro-4H-isoquinoline?
The InChIKey is WMHCSVFBULQPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClFN/c10-9(11)3-1-8-6-12-4-2-7(8)5-9/h1,3-6H,2H2.
What are the key properties of 6-chloro-6-fluoro-4H-isoquinoline?
6-chloro-6-fluoro-4H-isoquinoline has a molecular weight of 183.61 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-fluoro-4H-isoquinoline is sourced from PubChem (CID 123529332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).